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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0092123     -5145.3990653     0.3898530     0.0000000 5145.3990653
cm-1   190.0     166.0     24.0      
eV -140002.821 0.024 -140002.797 -140013.429 0.021 -140013.408 10.608 0.003 10.611 0.000 140013.429
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).